4-(bromomethyl)-N-butyl-N-ethyl-2-fluoroaniline

C13H19BrFN — CID 107079325

IUPAC4-(bromomethyl)-N-butyl-N-ethyl-2-fluoroaniline
SMILESCCCCN(CC)c1ccc(CBr)cc1F
InChIInChI=1S/C13H19BrFN/c1-3-5-8-16(4-2)13-7-6-11(10-14)9-12(13)15/h6-7,9H,3-5,8,10H2,1-2H3
InChIKeyYMRGVZKZSFXQIM-UHFFFAOYSA-N
MW288.20 g/mol
LogP4.35
Rot. Bonds6

About 4-(bromomethyl)-N-butyl-N-ethyl-2-fluoroaniline

4-(bromomethyl)-N-butyl-N-ethyl-2-fluoroaniline (PubChem CID 107079325) has the molecular formula C13H19BrFN and a molecular weight of 288.20 g/mol. Its IUPAC name is 4-(bromomethyl)-N-butyl-N-ethyl-2-fluoroaniline.

Molecular Properties

Compound Name4-(bromomethyl)-N-butyl-N-ethyl-2-fluoroaniline
PubChem CID107079325
Molecular FormulaC13H19BrFN
Molecular Weight288.20 g/mol
Exact Mass287.07
IUPAC Name4-(bromomethyl)-N-butyl-N-ethyl-2-fluoroaniline
SMILESCCCCN(CC)c1ccc(CBr)cc1F
InChIInChI=1S/C13H19BrFN/c1-3-5-8-16(4-2)13-7-6-11(10-14)9-12(13)15/h6-7,9H,3-5,8,10H2,1-2H3
InChIKeyYMRGVZKZSFXQIM-UHFFFAOYSA-N
XLogP4.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-butyl-N-ethyl-2-fluoroaniline?
The IUPAC name of 4-(bromomethyl)-N-butyl-N-ethyl-2-fluoroaniline (CID 107079325) is 4-(bromomethyl)-N-butyl-N-ethyl-2-fluoroaniline.
What is the SMILES notation for 4-(bromomethyl)-N-butyl-N-ethyl-2-fluoroaniline?
The canonical SMILES for 4-(bromomethyl)-N-butyl-N-ethyl-2-fluoroaniline is CCCCN(CC)c1ccc(CBr)cc1F.
What is the InChIKey of 4-(bromomethyl)-N-butyl-N-ethyl-2-fluoroaniline?
The InChIKey is YMRGVZKZSFXQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN/c1-3-5-8-16(4-2)13-7-6-11(10-14)9-12(13)15/h6-7,9H,3-5,8,10H2,1-2H3.
What are the key properties of 4-(bromomethyl)-N-butyl-N-ethyl-2-fluoroaniline?
4-(bromomethyl)-N-butyl-N-ethyl-2-fluoroaniline has a molecular weight of 288.20 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-butyl-N-ethyl-2-fluoroaniline is sourced from PubChem (CID 107079325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).